6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 603479
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(cn(nc1)C)CN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1cccc(n1)C(=O)O)Cc1cnn(c1)C
• InChI: InChI=1S/C13H16N4O2/c1-16(7-10-6-14-17(2)8-10)9-11-4-3-5-12(15-11)13(18)19/h3-6,8H,7,9H2,1-2H3,(H,18,19)
• InChIKey: IDTJNHHSKRMBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4041777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5588005
• LogD (pH = 7.4): -2.2234094
• Log P: -1.5414375
• 摩尔折射率: 82.3218 cm^3
• 极化性: 26.988474 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.66
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5